[2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

C14H18FN3O — CID 137412313

IUPAC[2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC/N=C/c1ccc(F)c(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C14H18FN3O/c1-16-10-11-3-4-13(15)12(9-11)14(19)18-7-5-17(2)6-8-18/h3-4,9-10H,5-8H2,1-2H3/b16-10+
InChIKeyVHFRRTSSIBMRMY-MHWRWJLKSA-N
MW263.32 g/mol
LogP1.26
Rot. Bonds2

About [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone

[2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 137412313) has the molecular formula C14H18FN3O and a molecular weight of 263.32 g/mol. Its IUPAC name is [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID137412313
Molecular FormulaC14H18FN3O
Molecular Weight263.32 g/mol
Exact Mass263.14
IUPAC Name[2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone
SMILESC/N=C/c1ccc(F)c(C(=O)N2CCN(C)CC2)c1
InChIInChI=1S/C14H18FN3O/c1-16-10-11-3-4-13(15)12(9-11)14(19)18-7-5-17(2)6-8-18/h3-4,9-10H,5-8H2,1-2H3/b16-10+
InChIKeyVHFRRTSSIBMRMY-MHWRWJLKSA-N
XLogP1.26
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[2-fluoro-5-[(E)-prop-1-enyl]benzoyl]piperazine-1-carboxylate
CID 89169377
(4-methylpiperazin-1-yl)-(2,3,6-trifluorophenyl)methanone
CID 171368041
N-[4-fluoro-3-(4-methylpiperazine-1-carbonyl)phenyl]benzenesulfonamide
CID 118582208
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2,4-difluorophenyl)methanone
CID 48868982
azetidin-1-yl-(2-fluoro-5-methylphenyl)methanone
CID 118296976
(5-chloro-2-methylsulfanylphenyl)-(4-methylpiperazin-1-yl)methanone;hydrochloride
CID 51059922
[4-(2,5-difluorobenzoyl)piperazin-1-yl]-(2-fluorophenyl)methanone
CID 33466238
1-[4-(5-chloro-2-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one
CID 61073381
[4-(2-aminoethyl)piperazin-1-yl]-(2-fluoro-5-methylphenyl)methanone
CID 62515821
(2-fluoro-5-methylphenyl)-(4-propylpiperazin-1-yl)methanone
CID 62508835
(5-fluoro-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 60875443
(5-chloro-2-fluorophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60675583

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone (CID 137412313) is [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is C/N=C/c1ccc(F)c(C(=O)N2CCN(C)CC2)c1.
What is the InChIKey of [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is VHFRRTSSIBMRMY-MHWRWJLKSA-N. The full InChI is InChI=1S/C14H18FN3O/c1-16-10-11-3-4-13(15)12(9-11)14(19)18-7-5-17(2)6-8-18/h3-4,9-10H,5-8H2,1-2H3/b16-10+.
What are the key properties of [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone?
[2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 263.32 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-5-(methyliminomethyl)phenyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 137412313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).